Band alignment tuning in diamond (100)/CNT heterostructures via surface passivation: First-principles design for high-power nanoelectronics

doi:10.1088/1674-1056/ae1453

Abstract Benefiting from the high electron mobility and ultra-thin geometric features, carbon nanotubes (CNTs) exhibit great potential as semiconductor channel materials in micro/nano electronic devices. Diamond (Dia), with superior hardness and chemical inertness, is an ideal substrate material for CNT-based electronic devices. In this study, using first-principles calculations, we systematically investigate the effect of surface reconstruction and passivation on the electronic structure of the heterojunction formed by the Dia (100) surface and CNT, as well as the associated band alignment at the interface. Our calculations indicate that surface reconstruction and passivation treatments could facilitate the formation of a type-I heterojunction between Dia (100) and CNT, which meets the performance criteria required for CNT-based electronic applications. More importantly, oxygen passivation could result in both the conduction band offset (CBO) and valence band offset (VBO) between Dia (100) and CNT being greater than 1.0 eV. The findings presented in this work demonstrate the critical role of surface reconstruction and passivation in enhancing the performance of CNT-based high-performance radio frequency (RF) and optoelectronic devices. They also provide valuable insights for optimizing CNT field-effect transistor (FET) interfaces.

Keywords: diamond (100) 1D/3D van der Waals heterostructures band offset

Received: 27 August 2025
Revised: 17 October 2025
Accepted manuscript online: 17 October 2025

PACS:	73.22.-f	(Electronic structure of nanoscale materials and related systems)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	73.20.At	(Surface states, band structure, electron density of states)
	73.21.Hb	(Quantum wires)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 52473258), the National Key Research and Development Program of China (Grant Nos. 2020YFA0714703 and 2022YFC2205003), the Technology Innovation Program of Hunan Province, China (Grant No. 2022RC3027), the Hunan Provincial Innovation Foundation of Postgraduate (Grant No. CX20230635), the Numerical computations were performed at the Hefei Advanced Computing Center, and the Key Project of Xiangtan Municipal Science and Technology Bureau (Grant No. ZX-ZD20240001).

Cite this article:

Linan Ma(马利南), Rui Ma(马锐), Jieyi Huang(黄婕伊), Yongsheng Yao(姚永胜), Tao Ouyang(欧阳滔), Juexian Cao(曹觉先), and Xiaolin Wei(魏晓林) Band alignment tuning in diamond (100)/CNT heterostructures via surface passivation: First-principles design for high-power nanoelectronics 2026 Chin. Phys. B 35 087301

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Band alignment tuning in diamond (100)/CNT heterostructures via surface passivation: First-principles design for high-power nanoelectronics

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